N-methyl-2-(3-phenylpiperidin-1-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide

• ChemBase编号: 701237
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(noc2c1CCCC2)CN(C(=O)CN1CC(c2ccccc2)CCC1)C
• Canonical SMILES: O=C(N(Cc1noc2c1CCCC2)C)CN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C22H29N3O2/c1-24(15-20-19-11-5-6-12-21(19)27-23-20)22(26)16-25-13-7-10-18(14-25)17-8-3-2-4-9-17/h2-4,8-9,18H,5-7,10-16H2,1H3
• InChIKey: CXDCPALFSJCKTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(3-phenylpiperidin-1-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-(3-phenylpiperidin-1-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide
• 别名: N-methyl-2-(3-phenyl-1-piperidinyl)-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9129406
• LogD (pH = 7.4): 2.6027198
• Log P: 3.0445435
• 摩尔折射率: 107.443 cm^3
• 极化性: 40.883976 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.52
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5